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{
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{
"id": "mp-1074562",
"created_at": "2022-09-04T14:46:05.043157Z",
"structure_string": "Mg8 Si6\n1.0\n7.469756 0.008575 1.297951\n2.909333 5.801992 -1.357947\n-0.008493 -0.000733 6.424147\nMg Si\n8 6\ndirect\n0.544641 0.830938 0.514608 Mg\n0.858508 0.155797 0.077112 Mg\n0.989308 0.598118 0.196233 Mg\n0.484115 0.324591 0.486877 Mg\n0.524145 0.586967 0.950431 Mg\n0.896083 0.044720 0.574720 Mg\n0.982175 0.611189 0.719518 Mg\n0.232333 0.100451 0.257786 Mg\n0.567897 0.140770 0.884472 Si\n0.240331 0.234587 0.830405 Si\n0.250001 0.690896 0.384451 Si\n0.816916 0.415221 0.465680 Si\n0.650777 0.900574 0.121853 Si\n0.212761 0.865204 0.785814 Si\n",
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{
"id": "mp-1345598",
"created_at": "2022-09-04T14:46:05.112810Z",
"structure_string": "Ca5 Cu2 Ir2 O12\n1.0\n6.537223 0.000000 0.000000\n-0.126990 6.546959 0.000000\n-0.215721 -0.091211 6.564796\nCa Cu Ir O\n5 2 2 12\ndirect\n0.412189 0.244345 0.601466 Ca\n0.602809 0.759169 0.405412 Ca\n0.256017 0.379362 0.105155 Ca\n0.746817 0.615715 0.888368 Ca\n0.106051 0.884252 0.264180 Ca\n0.186030 0.760907 0.807270 Cu\n0.812121 0.246812 0.180846 Cu\n0.504411 0.998443 0.998278 Ir\n0.998353 0.491084 0.502367 Ir\n0.104303 0.468891 0.790662 O\n0.217530 0.044871 0.909414 O\n0.903916 0.544912 0.208861 O\n0.787061 0.948925 0.114114 O\n0.967687 0.780915 0.594336 O\n0.403031 0.708996 0.034352 O\n0.035934 0.211516 0.385304 O\n0.585202 0.296175 0.971920 O\n0.285086 0.559760 0.424458 O\n0.562680 0.924864 0.717056 O\n0.707894 0.449255 0.568896 O\n0.425140 0.063138 0.287213 O\n",
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"elements": [
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],
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"volume": 280.9662507367214,
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"formula_full": "Ca5 Cu2 Ir2 O12",
"formula_reduced": "Ca5Cu2(IrO6)2",
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:15.621000Z",
"spacegroup": 1
},
{
"id": "mp-998367",
"created_at": "2022-09-04T14:46:05.184959Z",
"structure_string": "Y1 Re1 N3\n1.0\n3.938282 0.000000 0.000000\n0.130645 3.948406 0.000000\n0.064634 0.018082 3.950000\nY Re N\n1 1 3\ndirect\n0.934524 0.959600 0.980808 Y\n0.521204 0.502489 0.502834 Re\n0.536712 0.507644 0.004486 N\n0.029315 0.513896 0.507571 N\n0.539003 0.006366 0.505268 N\n",
"nsites": 5,
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"elements": [
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],
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"density": 8.573630359615676,
"density_atomic": 0.08140372810150727,
"volume": 61.4222483000434,
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"formula_full": "Y1 Re1 N3",
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"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:37:18.550000Z",
"spacegroup": 1
},
{
"id": "mp-779074",
"created_at": "2022-09-04T14:46:05.112089Z",
"structure_string": "Li8 Mn7 Fe1 B8 O24\n1.0\n6.066403 0.000000 0.000000\n1.993974 8.807356 0.000000\n1.845112 1.064913 9.632442\nLi Mn Fe B O\n8 7 1 8 24\ndirect\n0.972729 0.965543 0.702128 Li\n0.721480 0.467213 0.951267 Li\n0.778500 0.534765 0.549663 Li\n0.471917 0.965746 0.201585 Li\n0.528334 0.034098 0.798356 Li\n0.221275 0.466451 0.451669 Li\n0.278450 0.534378 0.047793 Li\n0.029317 0.032294 0.298227 Li\n0.788345 0.793535 0.976346 Mn\n0.962042 0.706017 0.273055 Mn\n0.712491 0.205550 0.522497 Mn\n0.538623 0.294040 0.227003 Mn\n0.291234 0.792878 0.479288 Mn\n0.038677 0.294068 0.726739 Mn\n0.210510 0.205942 0.023535 Mn\n0.462634 0.702419 0.774854 Fe\n0.983033 0.367746 0.279291 B\n0.732267 0.867508 0.531173 B\n0.766497 0.132643 0.970545 B\n0.482952 0.369049 0.777861 B\n0.516831 0.632704 0.220542 B\n0.233383 0.866700 0.027049 B\n0.267128 0.132148 0.470550 B\n0.016940 0.632571 0.721186 B\n0.904572 0.864466 0.415926 O\n0.841407 0.634834 0.834869 O\n0.886234 0.253459 0.938228 O\n0.932991 0.483530 0.364464 O\n0.683874 0.984377 0.614938 O\n0.815925 0.016380 0.886039 O\n0.863847 0.246628 0.310891 O\n0.611229 0.747216 0.565976 O\n0.658102 0.365014 0.664377 O\n0.405319 0.863969 0.911586 O\n0.637343 0.752912 0.188040 O\n0.432512 0.488125 0.860317 O\n0.565578 0.516530 0.135695 O\n0.363073 0.248670 0.812553 O\n0.592128 0.135132 0.084869 O\n0.342958 0.635343 0.335141 O\n0.387066 0.252851 0.438413 O\n0.137924 0.752466 0.689883 O\n0.186156 0.982654 0.112149 O\n0.316137 0.015885 0.386020 O\n0.066908 0.516436 0.636151 O\n0.112968 0.746512 0.061412 O\n0.157310 0.365868 0.164920 O\n0.092857 0.134733 0.584939 O\n",
"nsites": 48,
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"elements": [
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"Mn",
"Fe",
"B",
"O"
],
"chemical_system": "B-Fe-Li-Mn-O",
"density": 3.1181615431116345,
"density_atomic": 0.09326700389897673,
"volume": 514.6514629331481,
"volume_molar": 6.4568824002569585,
"formula_full": "Li8 Mn7 Fe1 B8 O24",
"formula_reduced": "Li8Mn7Fe(BO3)8",
"formula_anonymous": "AB7C8D8E24",
"energy": -379.64193035,
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"updated_at": "2021-11-28T01:37:17.566000Z",
"spacegroup": 1
},
{
"id": "mp-1226652",
"created_at": "2022-09-04T14:46:05.115364Z",
"structure_string": "Co3 Ni9 P4\n1.0\n4.373475 0.000000 0.000000\n2.178298 6.283223 0.000000\n2.175740 0.004687 6.301951\nCo Ni P\n3 9 4\ndirect\n0.325646 0.811791 0.033098 Co\n0.861403 0.967119 0.815329 Co\n0.644505 0.031673 0.184501 Co\n0.583781 0.390255 0.948238 Ni\n0.925628 0.610543 0.051687 Ni\n0.464932 0.949291 0.610353 Ni\n0.024503 0.051658 0.389366 Ni\n0.611528 0.396135 0.332767 Ni\n0.338607 0.604375 0.667617 Ni\n0.056671 0.332780 0.604246 Ni\n0.991750 0.667644 0.396673 Ni\n0.165994 0.186624 0.966803 Ni\n0.196782 0.332852 0.238688 P\n0.765859 0.667568 0.762351 P\n0.570951 0.237072 0.665466 P\n0.471461 0.762620 0.332816 P\n",
"nsites": 16,
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"elements": [
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"Ni",
"P"
],
"chemical_system": "Co-Ni-P",
"density": 7.94850684662104,
"density_atomic": 0.09239231278512676,
"volume": 173.17458041353055,
"volume_molar": 6.518010620651374,
"formula_full": "Co3 Ni9 P4",
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"formula_anonymous": "A3B4C9",
"energy": -101.29203255,
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"spacegroup": 1
},
{
"id": "mp-776361",
"created_at": "2022-09-04T14:46:05.118893Z",
"structure_string": "Ti16 N16 O8\n1.0\n8.218732 0.000000 0.000000\n-2.726486 7.753930 0.000000\n-2.746470 -3.862558 6.716477\nTi N O\n16 16 8\ndirect\n0.793444 0.044279 0.752463 Ti\n0.002038 0.010096 0.512085 Ti\n0.237947 0.282125 0.035205 Ti\n0.762562 0.217343 0.464545 Ti\n0.469363 0.761821 0.215069 Ti\n0.957036 0.743276 0.709121 Ti\n0.006127 0.517306 0.014642 Ti\n0.488814 0.984763 0.979010 Ti\n0.290639 0.540672 0.742902 Ti\n0.492698 0.489694 0.501663 Ti\n0.698104 0.448968 0.242301 Ti\n0.535116 0.245641 0.795541 Ti\n0.053255 0.258391 0.290312 Ti\n0.254747 0.798253 0.541498 Ti\n0.741077 0.695628 0.957826 Ti\n0.207624 0.959546 0.253095 Ti\n0.724147 0.950229 0.458675 N\n0.551602 0.775550 0.013116 N\n0.737228 0.461465 0.509102 N\n0.987599 0.263151 0.039162 N\n0.777205 0.510818 0.054358 N\n0.541383 0.988970 0.764796 N\n0.277887 0.225711 0.266125 N\n0.037956 0.275731 0.551086 N\n0.224510 0.766739 0.773309 N\n0.005622 0.732820 0.958441 N\n0.453027 0.225773 0.991611 N\n0.265418 0.538602 0.487741 N\n0.238016 0.725910 0.273332 N\n0.050691 0.039822 0.774266 N\n0.493044 0.451683 0.723734 N\n0.272584 0.048964 0.538387 N\n0.509114 0.549227 0.270426 O\n0.953178 0.961867 0.225223 O\n0.767114 0.273712 0.724361 O\n0.773070 0.234866 0.227800 O\n0.226959 0.488619 0.951981 O\n0.724402 0.776140 0.732268 O\n0.460936 0.011005 0.235579 O\n0.956713 0.724827 0.447842 O\n",
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"formula_full": "Ti16 N16 O8",
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{
"id": "mp-777054",
"created_at": "2022-09-04T14:46:05.153498Z",
"structure_string": "Li1 V6 O7 F5\n1.0\n4.863613 0.000000 0.000000\n0.304369 5.694863 0.000000\n0.326234 0.652719 7.772990\nLi V O F\n1 6 7 5\ndirect\n0.489327 0.255759 0.754262 Li\n0.492925 0.163728 0.331438 V\n0.539579 0.521427 0.025380 V\n0.535276 0.832081 0.655536 V\n0.957254 0.002618 0.997447 V\n0.995369 0.664303 0.322449 V\n0.987835 0.319923 0.663823 V\n0.310211 0.135486 0.570947 O\n0.304659 0.464917 0.237494 O\n0.694961 0.200396 0.105049 O\n0.685375 0.525847 0.769046 O\n0.703295 0.867440 0.425724 O\n0.796158 0.040113 0.763483 O\n0.813404 0.704808 0.100966 O\n0.195182 0.963461 0.223326 F\n0.192037 0.625595 0.568071 F\n0.189226 0.300029 0.897835 F\n0.305584 0.815922 0.899495 F\n0.800742 0.366210 0.432259 F\n",
"nsites": 19,
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"elements": [
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"volume": 215.29324337761048,
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"formula_full": "Li1 V6 O7 F5",
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{
"id": "mp-868646",
"created_at": "2022-09-04T14:46:05.180683Z",
"structure_string": "Li4 V5 Sn3 O16\n1.0\n-6.114634 0.000000 0.000000\n3.046450 5.335822 0.000000\n-0.050543 -0.097098 -9.732864\nLi V Sn O\n4 5 3 16\ndirect\n0.327888 0.651905 0.890883 Li\n0.012300 0.025073 0.992410 Li\n0.005025 0.012142 0.499721 Li\n0.666618 0.331486 0.395787 Li\n0.328259 0.663461 0.490195 V\n0.169013 0.337780 0.214335 V\n0.665843 0.327130 0.985981 V\n0.338116 0.168830 0.711409 V\n0.825150 0.165655 0.713540 V\n0.660874 0.829958 0.213569 Sn\n0.168787 0.830436 0.213261 Sn\n0.829825 0.660087 0.714200 Sn\n0.669496 0.841876 0.599724 O\n0.480482 0.963905 0.346205 O\n0.333617 0.665533 0.097011 O\n0.999055 0.000638 0.316507 O\n0.993261 0.005112 0.809839 O\n0.169503 0.842559 0.599866 O\n0.474940 0.515682 0.342417 O\n0.040387 0.517159 0.342077 O\n0.838535 0.675802 0.091353 O\n0.148040 0.320688 0.609597 O\n0.959195 0.469361 0.840694 O\n0.511993 0.467274 0.841145 O\n0.677128 0.328886 0.601269 O\n0.841669 0.169968 0.101846 O\n0.537563 0.043706 0.832601 O\n0.327737 0.167904 0.100397 O\n",
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"V",
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],
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"density": 4.6780149345817055,
"density_atomic": 0.0881750219120836,
"volume": 317.5502471427552,
"volume_molar": 6.829758166665927,
"formula_full": "Li4 V5 Sn3 O16",
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"formula_anonymous": "A3B4C5D16",
"energy": -209.93177507,
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{
"id": "mp-777962",
"created_at": "2022-09-04T14:46:05.438124Z",
"structure_string": "Li8 Mn5 Fe3 B8 O24\n1.0\n5.240843 0.000000 0.000000\n-2.609938 4.546583 0.000000\n-0.354659 -0.520992 20.926206\nLi Mn Fe B O\n8 5 3 8 24\ndirect\n0.678659 0.651997 0.333637 Li\n0.653474 0.678222 0.084472 Li\n0.679165 0.651383 0.834071 Li\n0.650893 0.678832 0.583816 Li\n0.348835 0.337790 0.208373 Li\n0.337908 0.348796 0.458491 Li\n0.348338 0.338149 0.708791 Li\n0.338196 0.346916 0.958608 Li\n0.674086 0.005882 0.440655 Mn\n0.669120 0.003377 0.942404 Mn\n0.323347 0.003224 0.566156 Mn\n0.003290 0.322966 0.816580 Mn\n0.003006 0.671023 0.691414 Mn\n0.316141 0.002157 0.066970 Fe\n0.004166 0.320862 0.315345 Fe\n0.007309 0.666436 0.191288 Fe\n0.996047 0.338444 0.063725 B\n0.996941 0.341318 0.562896 B\n0.665900 0.004748 0.187976 B\n0.665550 0.004791 0.687956 B\n0.337704 0.996431 0.312474 B\n0.341372 0.997171 0.813061 B\n0.005910 0.665821 0.437122 B\n0.004332 0.665759 0.938584 B\n0.928871 0.256154 0.207828 O\n0.930535 0.247119 0.709058 O\n0.740523 0.070802 0.049627 O\n0.977021 0.584132 0.082695 O\n0.746744 0.069594 0.547733 O\n0.966074 0.578619 0.583483 O\n0.416595 0.029473 0.173243 O\n0.731021 0.641139 0.430169 O\n0.422506 0.038677 0.672676 O\n0.729903 0.641005 0.931170 O\n0.653023 0.736400 0.181425 O\n0.640213 0.730510 0.680656 O\n0.358870 0.270754 0.305846 O\n0.371566 0.272937 0.805962 O\n0.270420 0.359810 0.057145 O\n0.585008 0.978964 0.331572 O\n0.272772 0.371558 0.555607 O\n0.578921 0.966120 0.833737 O\n0.038877 0.423182 0.421456 O\n0.037829 0.422708 0.923228 O\n0.248567 0.930072 0.458518 O\n0.246438 0.929946 0.959829 O\n0.069731 0.742269 0.298281 O\n0.069476 0.746761 0.797992 O\n",
"nsites": 48,
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